2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide

C8H7ClN4S — CID 82565694

IUPAC2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide
SMILESNC(=S)c1cccn2nc(CCl)nc12
InChIInChI=1S/C8H7ClN4S/c9-4-6-11-8-5(7(10)14)2-1-3-13(8)12-6/h1-3H,4H2,(H2,10,14)
InChIKeyXMPYTBRYBLECOJ-UHFFFAOYSA-N
MW226.69 g/mol
LogP1.10
Rot. Bonds2

About 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide

2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide (PubChem CID 82565694) has the molecular formula C8H7ClN4S and a molecular weight of 226.69 g/mol. Its IUPAC name is 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide.

Molecular Properties

Compound Name2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide
PubChem CID82565694
Molecular FormulaC8H7ClN4S
Molecular Weight226.69 g/mol
Exact Mass226.01
IUPAC Name2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide
SMILESNC(=S)c1cccn2nc(CCl)nc12
InChIInChI=1S/C8H7ClN4S/c9-4-6-11-8-5(7(10)14)2-1-3-13(8)12-6/h1-3H,4H2,(H2,10,14)
InChIKeyXMPYTBRYBLECOJ-UHFFFAOYSA-N
XLogP1.10
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 96627648
[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide
CID 82565691
2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 173339684
2-(aminomethyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 82566665
(8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methanol
CID 133061798
2-amino-1-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethanone
CID 83829486
2-(methylsulfanylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 117258051
2-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 117258087
methyl 2-[(4-hydroxyphenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 117258112
methyl 2-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 117258105
2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-methylethanamine
CID 83844072
2-(azepan-1-ylmethyl)-8-chloro-[1,2,4]triazolo[1,5-a]pyridine
CID 117257999

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?
The IUPAC name of 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide (CID 82565694) is 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide.
What is the SMILES notation for 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?
The canonical SMILES for 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide is NC(=S)c1cccn2nc(CCl)nc12.
What is the InChIKey of 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?
The InChIKey is XMPYTBRYBLECOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S/c9-4-6-11-8-5(7(10)14)2-1-3-13(8)12-6/h1-3H,4H2,(H2,10,14).
What are the key properties of 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?
2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide has a molecular weight of 226.69 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide is sourced from PubChem (CID 82565694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).